MMsINC Database Search


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MMsINC code: MMs00245375

Type: Neutral
Formula: C₂₄H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CN(C(=O)c1cc(ccc1)C)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C24H20FN3O2/c1-16-5-4-6-18(13-16)24(30)28(14-17-9-11-19(25)12-10-17)15-22-26-21-8-3-2-7-20(21)23(29)27-22/h2-13H,14-15H2,1H3,(H,26,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.241 kcal/mol

Physical Properties
Molecular Weight: 401.441 g/mol	logS: -6.56273	SlogP: 4.51652	Reactive groups: 0

Topological Properties
Globularity: 0.167177	Sterimol/B1: 2.51098	Sterimol/B2: 4.09537	Sterimol/B3: 4.93778
Sterimol/B4: 10.5927	Sterimol/L: 15.9946

Surface and Volume Properties
Accessible surface: 656.668	Positive charged surface: 355.5	Negative charged surface: 301.168	Volume: 378.625
Hydrophobic surface: 558.793	Hydrophilic surface: 97.875

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.